A first-principles density functional study of chlorophenol adsorption on Cu[sub 2]O(110):CuO
نویسندگان
چکیده
منابع مشابه
A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO.
First-principles density functional theory and a periodic-slab model have been employed to explore the adsorption of a two-chlorophenol molecule on a Cu(2)O(110) surface containing surface Cu-O bonds, namely, the Cu(2)O(110):CuO surface. The two-chlorophenol molecule is found to interact very weakly with the Cu(2)O(110):CuO surface, forming several vertical and flat orientations. These weakly b...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2009
ISSN: 0021-9606
DOI: 10.1063/1.3123534